Template script and GROMACS command

This collection contains information on the GROMACS command and template scripts for running the extract data in "Assessing the impact of DDR genetic variants on structural stability via molecular dynamics simulations". The <b>table summary </b>contains the generic GROMACS commands to run the extract file in the "Assessing the impact of DDR genetic variants on structural stability via molecular dynamics simulations" collections. The <b>template</b> zip file contains two directories: 1) Chimera, which is for generating variants .pdb file from the gene pdb template. 2) GROMACS, which is for generating basic GROMACS simulation inputs for each variant.

本数据集收录了用于运行「基于分子动力学模拟评估DDR遗传变异对结构稳定性的影响」研究中提取数据的GROMACS命令与模板脚本相关信息。本<b>表格摘要</b>包含了用于运行上述「基于分子动力学模拟评估DDR遗传变异对结构稳定性的影响」数据集集合中提取文件的通用GROMACS命令。本<b>模板</b>压缩包包含两个目录：1) Chimera目录，用于基于基因PDB（Protein Data Bank）模板生成变异体的.pdb文件；2) GROMACS目录，用于为每一个变异体生成基础的GROMACS模拟输入文件。